Quantum topological study of ch2xh -> ch3x (x = o, s, se) isomerization reactions
文献类型：期刊论文
| 作者 | Li, XY; Zeng, YL; Meng, LP; Zheng, SJ |
| 刊名 | Acta chimica sinica
 |
| 出版日期 | 2005-03-14 |
| 卷号 | 63期号:5页码:352-357 |
| 关键词 | Isomerization reaction Topological analysis of electronic density Reaction mechanism Structure transition state |
| ISSN号 | 0567-7351 |
| 通讯作者 | Zheng, sj() |
| 英文摘要 | The isomerization reaction of ch2xh -> ch3x (x=o, s, se) has been studied by the ab initio and quantum topological analysis method. the breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density, and the calculated results show that there is a transitional structure of three-membered ring on the isomerization reaction paths. the "energy transition state" and the "structure transition state" in all of the studied reactions have been found. and in all these reactions, the structure transition state appeared after the energy transition state. the more the reaction energy is, the wider scope the three-membered ring appears in. |
| WOS关键词 | LASER-INDUCED FLUORESCENCE ; MOLECULAR-STRUCTURE ; VIBRONIC ANALYSIS ; CH3S ; SPECTROSCOPY ; SPECTRUM ; DYNAMICS ; METHOXY ; STATE ; CH2SH |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000227653400002 |
| 出版者 | SCIENCE CHINA PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377424 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zheng, SJ |
| 作者单位 | 1.Hebei Norma Univ, Chem Coll, Shijiazhuang 050016, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, XY,Zeng, YL,Meng, LP,et al. Quantum topological study of ch2xh -> ch3x (x = o, s, se) isomerization reactions[J]. Acta chimica sinica,2005,63(5):352-357. |
| APA | Li, XY,Zeng, YL,Meng, LP,&Zheng, SJ.(2005).Quantum topological study of ch2xh -> ch3x (x = o, s, se) isomerization reactions.Acta chimica sinica,63(5),352-357. |
| MLA | Li, XY,et al."Quantum topological study of ch2xh -> ch3x (x = o, s, se) isomerization reactions".Acta chimica sinica 63.5(2005):352-357. |
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来源：中国科学院大学
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